High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach

Tin monoxide, SnO, and its analog, lead monoxide, PbO, have the same tetragonal <i>P4/nmm</i> structure, shaped by nonbonding dispersion forces and lone pairs. The high-pressure phases of SnO and PbO have been explored in several experimental and theoretical studies, with conflicting res...

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Autores principales:	Long Truong Nguyen, Guy Makov
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	phase transition high-pressure density-functional theory evolution algorithm Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/8dc20e087f4c4db385d3490ca9918739
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spelling	oai:doaj.org-article:8dc20e087f4c4db385d3490ca99187392021-11-11T18:06:39ZHigh-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach10.3390/ma142165521996-1944https://doaj.org/article/8dc20e087f4c4db385d3490ca99187392021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/21/6552https://doaj.org/toc/1996-1944Tin monoxide, SnO, and its analog, lead monoxide, PbO, have the same tetragonal <i>P4/nmm</i> structure, shaped by nonbonding dispersion forces and lone pairs. The high-pressure phases of SnO and PbO have been explored in several experimental and theoretical studies, with conflicting results. In this study, the high-pressure structures of SnO and PbO are investigated using density functional theory calculations combined with an evolutionary algorithm to identify novel high-pressure phases. We propose that the monoclinic <i>P2<sub>1</sub>/m</i> SnO and orthorhombic <i>Pmmn</i> PbO phases, which are metastable at 0 GPa, are a slight rearrangement of the tetragonal <i>P4/nmm</i>-layered structure. These orthorhombic (and their closely related monoclinic) phases become more favored than the tetragonal phase upon compression. In particular, the transition pressures to the orthorhombic γ-phase <i>Pmn2<sub>1</sub></i> of SnO/PbO and the monoclinic phase <i>P2<sub>1</sub>/m</i> of SnO are found to be consistent with experimental studies. Two new high-pressure SnO/PbO polymorphs are predicted: the orthorhombic <i>Pbcm</i> phase of SnO and the monoclinic <i>C<sub>2</sub>/m</i> of PbO. These phases are stabilized in our calculations when P > 65 GPa and P > 50 GPa, respectively. The weakening of the lone pair localization and elastic instability are the main drivers of pressure-induced phase transitions. Modulations of the SnO/PbO electronic structure due to structural transitions upon compression are also discussed.Long Truong NguyenGuy MakovMDPI AGarticlephase transitionhigh-pressuredensity-functional theoryevolution algorithmTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6552, p 6552 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	phase transition high-pressure density-functional theory evolution algorithm Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	phase transition high-pressure density-functional theory evolution algorithm Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Long Truong Nguyen Guy Makov High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach
description	Tin monoxide, SnO, and its analog, lead monoxide, PbO, have the same tetragonal <i>P4/nmm</i> structure, shaped by nonbonding dispersion forces and lone pairs. The high-pressure phases of SnO and PbO have been explored in several experimental and theoretical studies, with conflicting results. In this study, the high-pressure structures of SnO and PbO are investigated using density functional theory calculations combined with an evolutionary algorithm to identify novel high-pressure phases. We propose that the monoclinic <i>P2<sub>1</sub>/m</i> SnO and orthorhombic <i>Pmmn</i> PbO phases, which are metastable at 0 GPa, are a slight rearrangement of the tetragonal <i>P4/nmm</i>-layered structure. These orthorhombic (and their closely related monoclinic) phases become more favored than the tetragonal phase upon compression. In particular, the transition pressures to the orthorhombic γ-phase <i>Pmn2<sub>1</sub></i> of SnO/PbO and the monoclinic phase <i>P2<sub>1</sub>/m</i> of SnO are found to be consistent with experimental studies. Two new high-pressure SnO/PbO polymorphs are predicted: the orthorhombic <i>Pbcm</i> phase of SnO and the monoclinic <i>C<sub>2</sub>/m</i> of PbO. These phases are stabilized in our calculations when P > 65 GPa and P > 50 GPa, respectively. The weakening of the lone pair localization and elastic instability are the main drivers of pressure-induced phase transitions. Modulations of the SnO/PbO electronic structure due to structural transitions upon compression are also discussed.
format	article
author	Long Truong Nguyen Guy Makov
author_facet	Long Truong Nguyen Guy Makov
author_sort	Long Truong Nguyen
title	High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach
title_short	High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach
title_full	High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach
title_fullStr	High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach
title_full_unstemmed	High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach
title_sort	high-pressure phases of sno and pbo: a density functional theory combined with an evolutionary algorithm approach
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/8dc20e087f4c4db385d3490ca9918739
work_keys_str_mv	AT longtruongnguyen highpressurephasesofsnoandpboadensityfunctionaltheorycombinedwithanevolutionaryalgorithmapproach AT guymakov highpressurephasesofsnoandpboadensityfunctionaltheorycombinedwithanevolutionaryalgorithmapproach
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High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach

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